N,N,3,6-tetramethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 345243
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)C)C)C(=O)N(C)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C19H20N4O/c1-11-6-7-16-15(8-11)17(19(24)23(4)5)12(2)18(22-16)14-9-20-13(3)21-10-14/h6-10H,1-5H3
• InChIKey: XFCJGLVQLNRCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0012357
• LogD (pH = 7.4): 3.0014634
• Log P: 3.0014663
• 摩尔折射率: 94.9864 cm^3
• 极化性: 37.97042 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2